ZINC 12

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Results
Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

36331374

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SOAT1-1-E	Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	52	0.26	Binding ≤ 10μM
SOAT2-1-E	Acyl Coenzyme A:cholesterol Acyltransferase 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	52	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SOAT1_RAT	O70536	Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat	52	0.26	Binding ≤ 1μM
SOAT2_RAT	Q7TQM4	Acyl Coenzyme A:cholesterol Acyltransferase 2, Rat	52	0.26	Binding ≤ 1μM
SOAT1_RAT	O70536	Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat	52	0.26	Binding ≤ 10μM
SOAT2_RAT	Q7TQM4	Acyl Coenzyme A:cholesterol Acyltransferase 2, Rat	52	0.26	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	7.30	13.24	-22.72	1	9	0	100	537.705	18	↓ MOL2 SDF SMILES Flexibase

36331376

Analogs

Draw Identity 99% 90% 80% 70%

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SOAT1-1-E	Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	52	0.26	Binding ≤ 10μM
SOAT2-1-E	Acyl Coenzyme A:cholesterol Acyltransferase 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	52	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SOAT1_RAT	O70536	Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat	52	0.26	Binding ≤ 1μM
SOAT2_RAT	Q7TQM4	Acyl Coenzyme A:cholesterol Acyltransferase 2, Rat	52	0.26	Binding ≤ 1μM
SOAT1_RAT	O70536	Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat	52	0.26	Binding ≤ 10μM
SOAT2_RAT	Q7TQM4	Acyl Coenzyme A:cholesterol Acyltransferase 2, Rat	52	0.26	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	7.30	13.22	-23.46	1	9	0	100	537.705	18	↓ MOL2 SDF SMILES Flexibase

36331378

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SOAT1-1-E	Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	79	0.25	Binding ≤ 10μM
SOAT2-1-E	Acyl Coenzyme A:cholesterol Acyltransferase 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	79	0.25	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SOAT1_RAT	O70536	Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat	79	0.25	Binding ≤ 1μM
SOAT2_RAT	Q7TQM4	Acyl Coenzyme A:cholesterol Acyltransferase 2, Rat	79	0.25	Binding ≤ 1μM
SOAT1_RAT	O70536	Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat	79	0.25	Binding ≤ 10μM
SOAT2_RAT	Q7TQM4	Acyl Coenzyme A:cholesterol Acyltransferase 2, Rat	79	0.25	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	8.28	18.98	-18.05	1	6	0	73	531.789	17	↓ MOL2 SDF SMILES Flexibase

36331381

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SOAT1-1-E	Acyl Coenzyme A:cholesterol Acyltransferase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	79	0.25	Binding ≤ 10μM
SOAT2-1-E	Acyl Coenzyme A:cholesterol Acyltransferase 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	79	0.25	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SOAT1_RAT	O70536	Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat	79	0.25	Binding ≤ 1μM
SOAT2_RAT	Q7TQM4	Acyl Coenzyme A:cholesterol Acyltransferase 2, Rat	79	0.25	Binding ≤ 1μM
SOAT1_RAT	O70536	Acyl Coenzyme A:cholesterol Acyltransferase 1, Rat	79	0.25	Binding ≤ 10μM
SOAT2_RAT	Q7TQM4	Acyl Coenzyme A:cholesterol Acyltransferase 2, Rat	79	0.25	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	8.28	19.08	-18.51	1	6	0	73	531.789	17	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 89211
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 89211 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=89211&filter.purchasability=annotated

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<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "89211"        

    });
</script>

ZINC 12

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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